Publications by authors named "Ian A Watson"

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Editorial: Risk assessment of mycotoxins in food.
Nada El Darra, Nabil Grimi, Ian A Watson, André El Khoury

Front Nutr· February 2023

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Context Aware Data-Driven Retrosynthetic Analysis.
Christos A Nicolaou, Ian A Watson, Mark LeMasters, Thierry Masquelin, Jibo Wang

J Chem Inf Model· June 2020

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High-throughput hydrogen bond strength calculation and its applications in optimizing drug ADME properties.
Jie Shen, Ying Yang, Howard Broughton, Ian A Watson, Prashant V Desai

Future Med Chem· March 2019

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A retrosynthetic analysis algorithm implementation.
Ian A Watson, Jibo Wang, Christos A Nicolaou

J Cheminform· January 2019

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Drug wastage and costs to the healthcare system in the care of patients with non-small cell lung cancer in the United States.
Lisa M Hess, Zhanglin Lin Cui, Xiaohong Ivy Li, Ana B Oton, Scott Shortenhaus, Ian A Watson

J Med Econ· August 2018

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Investigating the Behavior of Published PAINS Alerts Using a Pharmaceutical Company Data Set.
Lewis R Vidler, Ian A Watson, Brandon J Margolis, David J Cummins, Michael Brunavs

ACS Med Chem Lett· August 2018

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Dopamine Transporter Neuroimaging as an Enrichment Biomarker in Early Parkinson's Disease Clinical Trials: A Disease Progression Modeling Analysis.
Daniela J Conrado, Timothy Nicholas, Kuenhi Tsai, Sreeraj Macha, Vikram Sinha, Ian A Watson

Clin Transl Sci· January 2018

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Minimization of olaratumab drug waste using real-world data.
Kristin M Sheffield, Julie Kay Beyrer, Ian A Watson, Kathleen Stafford, Bradley J Mills

Am J Health Syst Pharm· June 2017

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QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, K: Incorporating P-glycoprotein Efflux as a Variable.
Elena Dolgikh, Ian A Watson, Prashant V Desai, Geri A Sawada, Stuart Morton

J Chem Inf Model· November 2016

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The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space.
Christos A Nicolaou, Ian A Watson, Hong Hu, Jibo Wang

J Chem Inf Model· July 2016

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Selectivity data: assessment, predictions, concordance, and implications.
Cen Gao, Suntara Cahya, Christos A Nicolaou, Jibo Wang, Ian A Watson

J Med Chem· September 2013

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Integration of in silico and in vitro tools for scaffold optimization during drug discovery: predicting P-glycoprotein efflux.
Prashant V Desai, Geri A Sawada, Ian A Watson, Thomas J Raub

Mol Pharm· April 2013

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Rules for identifying potentially reactive or promiscuous compounds.
Robert F Bruns, Ian A Watson

J Med Chem· November 2012

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Accelerating two algorithms for large-scale compound selection on GPUs.
Quan Liao, Jibo Wang, Ian A Watson

J Chem Inf Model· May 2011

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Structure-guided expansion of kinase fragment libraries driven by support vector machine models.
Jon A Erickson, Mary M Mader, Ian A Watson, Yue W Webster, Richard E Higgs

Biochim Biophys Acta· March 2010

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GPU accelerated support vector machines for mining high-throughput screening data.
Quan Liao, Jibo Wang, Yue Webster, Ian A Watson

J Chem Inf Model· December 2009

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Rationalizing lead optimization by associating quantitative relevance with molecular structure modification.
John W Raymond, Ian A Watson, Abdelaziz Mahoui

J Chem Inf Model· August 2009

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Evaluating the performances of quantitative structure-retention relationship models with different sets of molecular descriptors and databases for high-performance liquid chromatography predictions.
Chunlei Wang, Michael J Skibic, Richard E Higgs, Ian A Watson, Hai Bui

J Chromatogr A· June 2009

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Indirect similarity based methods for effective scaffold-hopping in chemical compounds.
Nikil Wale, Ian A Watson, George Karypis

J Chem Inf Model· April 2008

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Method for effective virtual screening and scaffold-hopping in chemical compounds.
Nikil Wale, George Karypis, Ian A Watson

Comput Syst Bioinformatics Conf· December 2007

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ErG: 2D pharmacophore descriptions for scaffold hopping.
Nikolaus Stiefl, Ian A Watson, Knut Baumann, Andrea Zaliani

J Chem Inf Model· April 2006

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Modeling the dynamics of fermentation and respiratory processes in a groundwater plume of phenolic contaminants interpreted from laboratory- to field-scale.
Ian A Watson, Sascha E Oswald, Steven A Banwart, Roger S Crouch, Steven F Thornton

Environ Sci Technol· November 2005

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Selection of heterocycles for drug design.
Howard B Broughton, Ian A Watson

J Mol Graph Model· September 2004

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Characteristic physical properties and structural fragments of marketed oral drugs.
Michal Vieth, Miles G Siegel, Richard E Higgs, Ian A Watson, Daniel H Robertson

J Med Chem· January 2004

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Modeling kinetic processes controlling hydrogen and acetate concentrations in an aquifer-derived microcosm.
Ian A Watson, Sascha E Oswald, K Ulrich Mayer, Youxian Wu, Steven A Banwart

Environ Sci Technol· September 2003

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